Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 1099 | |
|---|---|---|
| Name: | 1-(4-bromo-3,5-dimethylphenyl)-3,3-dimethylurea | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3-(3,5-Dimethyl-4-bromophenyl)-1,1-dimethylurea | |
| Labels: | ||
| CAS: | 78508-43-7 | |
| InChi Code: | InChI=1S/C11H15BrN2O/c1-7-5-9(6-8(2)10(7)12)13-11(15)14(3)4/h5-6H,1-4H3,(H,13,15) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.53 |
experimental value |
| 2.6502 |
Tab2.Model_2: logKoc (Training set) |